(9aR)-10-hydroxy-3,9a-dihydro-2H-anthracene-1,4,9-trione

C14H10O4 — CID 6920354

IUPAC(9aR)-10-hydroxy-3,9a-dihydro-2H-anthracene-1,4,9-trione
SMILESO=C1CCC(=O)[C@@H]2C(=O)c3ccccc3C(O)=C12
InChIInChI=1S/C14H10O4/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-4,11,18H,5-6H2/t11-/m0/s1
InChIKeyNGOKXUJPCJEJII-NSHDSACASA-N
MW242.23 g/mol
LogP1.70
Rot. Bonds

About (9aR)-10-hydroxy-3,9a-dihydro-2H-anthracene-1,4,9-trione

(9aR)-10-hydroxy-3,9a-dihydro-2H-anthracene-1,4,9-trione (PubChem CID 6920354) has the molecular formula C14H10O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is (9aR)-10-hydroxy-3,9a-dihydro-2H-anthracene-1,4,9-trione.

Molecular Properties

Compound Name(9aR)-10-hydroxy-3,9a-dihydro-2H-anthracene-1,4,9-trione
PubChem CID6920354
Molecular FormulaC14H10O4
Molecular Weight242.23 g/mol
Exact Mass242.06
IUPAC Name(9aR)-10-hydroxy-3,9a-dihydro-2H-anthracene-1,4,9-trione
SMILESO=C1CCC(=O)[C@@H]2C(=O)c3ccccc3C(O)=C12
InChIInChI=1S/C14H10O4/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-4,11,18H,5-6H2/t11-/m0/s1
InChIKeyNGOKXUJPCJEJII-NSHDSACASA-N
XLogP1.70
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9aR)-10-hydroxy-3,9a-dihydro-2H-anthracene-1,4,9-trione?
The IUPAC name of (9aR)-10-hydroxy-3,9a-dihydro-2H-anthracene-1,4,9-trione (CID 6920354) is (9aR)-10-hydroxy-3,9a-dihydro-2H-anthracene-1,4,9-trione.
What is the SMILES notation for (9aR)-10-hydroxy-3,9a-dihydro-2H-anthracene-1,4,9-trione?
The canonical SMILES for (9aR)-10-hydroxy-3,9a-dihydro-2H-anthracene-1,4,9-trione is O=C1CCC(=O)[C@@H]2C(=O)c3ccccc3C(O)=C12.
What is the InChIKey of (9aR)-10-hydroxy-3,9a-dihydro-2H-anthracene-1,4,9-trione?
The InChIKey is NGOKXUJPCJEJII-NSHDSACASA-N. The full InChI is InChI=1S/C14H10O4/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-4,11,18H,5-6H2/t11-/m0/s1.
What are the key properties of (9aR)-10-hydroxy-3,9a-dihydro-2H-anthracene-1,4,9-trione?
(9aR)-10-hydroxy-3,9a-dihydro-2H-anthracene-1,4,9-trione has a molecular weight of 242.23 g/mol, XLogP of 1.70, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR)-10-hydroxy-3,9a-dihydro-2H-anthracene-1,4,9-trione is sourced from PubChem (CID 6920354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).